CID 501294

(8-acetoxy-3-benzyl-1-ethyl-6,7-dimethyl-4,9-dioxo-benzo[f]indazol-5-yl) acetate

Structural Information

Molecular Formula
C26H24N2O6
SMILES
CCN1C2=C(C(=N1)CC3=CC=CC=C3)C(=O)C4=C(C(=C(C(=C4C2=O)OC(=O)C)C)C)OC(=O)C
InChI
InChI=1S/C26H24N2O6/c1-6-28-22-19(18(27-28)12-17-10-8-7-9-11-17)23(31)20-21(24(22)32)26(34-16(5)30)14(3)13(2)25(20)33-15(4)29/h7-11H,6,12H2,1-5H3
InChIKey
SKZXIFOKKHQYDC-UHFFFAOYSA-N
Compound name
(8-acetyloxy-3-benzyl-1-ethyl-6,7-dimethyl-4,9-dioxobenzo[f]indazol-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.16342 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17070 211.1
[M+Na]+ 483.15264 220.8
[M-H]- 459.15614 218.1
[M+NH4]+ 478.19724 221.1
[M+K]+ 499.12658 216.5
[M+H-H2O]+ 443.16068 201.8
[M+HCOO]- 505.16162 226.6
[M+CH3COO]- 519.17727 240.1
[M+Na-2H]- 481.13809 207.1
[M]+ 460.16287 219.7
[M]- 460.16397 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.